ChemSpider 2D Image | N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(4-methylbenzyl)-2-oxo-2H-chromene-3-carboxamide | C22H21NO5S

N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(4-methylbenzyl)-2-oxo-2H-chromene-3-carboxamide

  • Molecular FormulaC22H21NO5S
  • Average mass411.471 Da
  • Monoisotopic mass411.114044 Da
  • ChemSpider ID3837012

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2H-1-Benzopyran-3-carboxamide, N-[(4-methylphenyl)methyl]-2-oxo-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(4-methylbenzyl)-2-oxo-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(4-methylbenzyl)-2-oxo-2H-chromene-3-carboxamide [ACD/IUPAC Name]
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-methylbenzyl)-2-oxo-2H-chromene-3-carboxamide
N-(1,1-Dioxydotétrahydro-3-thiophényl)-N-(4-méthylbenzyl)-2-oxo-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
2-Oxo-2H-chromene-3-carboxylic acid (1,1-dioxo-tetrahydro-1λ*6*-thiophen-3-yl)-(4-methyl-benzyl)-amide
2-Oxo-2H-chromene-3-carboxylic acid (1,1-dioxo-tetrahydro-1λ*6*-thiophen-3-yl)-(4-methyl-benzyl)-amide
846591-70-6 [RN]
AC1NESLQ
AGN-PC-0LES0L
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000558596 [DBID]
SMR000149112 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 734.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.1±3.0 kJ/mol
    Flash Point: 397.7±32.9 °C
    Index of Refraction: 1.655
    Molar Refractivity: 108.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.69
    ACD/KOC (pH 5.5): 394.18
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.69
    ACD/KOC (pH 7.4): 394.18
    Polar Surface Area: 89 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 64.5±5.0 dyne/cm
    Molar Volume: 294.3±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-013  (Modified Grain method)
    Subcooled liquid VP: 5.98E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  177.5
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.426 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.789E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -15.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9907
   Biowin2 (Non-Linear Model)     :   0.9892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0877
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0966
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.97E-009 Pa (5.98E-011 mm Hg)
  Log Koa (Koawin est  ): 16.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  376 
       Octanol/air (Koa) model:  7.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.7785 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.221 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.068E+004
      Log Koc:  4.609 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.351 (BCF = 2.243)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.317E+013  hours   (2.632E+012 days)
    Half-Life from Model Lake : 6.892E+014  hours   (2.871E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.98e-006       3.32         1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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